CLEAN - Clean-up program ------------------------ Clean-up program CLEAN - Written by David Keith Smith, 1989. Amended by Roman Laskowski, 1992. Enter filename containing coordinates of structure (for file containing ensemble of NMR structures enter @filename; for set of separate PDB files to be processed, enter %filelist, where filelist contains a list of PDB files to be cleaned up) Processing NMR model 1 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.15 Standard deviation is 1.27 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 92 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.12 Standard deviation is 1.13 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 PHE A 92 PHE A 98 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 3 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 1.14 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 92 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 1.12 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 PHE A 68 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 2 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.14 Standard deviation is 1.19 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 1.11 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 ASP A 76 PHE A 98 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 1 11 GLU 0 9 PHE 2 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.10 Standard deviation is 1.18 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 65 PHE A 92 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 2 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.09 Standard deviation is 1.14 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 PHE A 87 PHE A 92 PHE A 98 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 4 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.11 Standard deviation is 1.16 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.16 Standard deviation is 1.22 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 87 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.11 Standard deviation is 1.14 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 PHE A 87 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 2 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.12 Standard deviation is 1.17 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.15 Standard deviation is 1.19 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 92 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.13 Standard deviation is 1.23 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 PHE A 87 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 2 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.10 Standard deviation is 1.13 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 87 PHE A 92 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 2 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.11 Standard deviation is 1.15 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 PHE A 92 PHE A 98 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 3 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.14 Standard deviation is 1.19 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 PHE A 92 PHE A 98 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 3 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.14 Standard deviation is 1.23 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.11 Standard deviation is 1.17 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 1 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue HIS A 142 Average value of CA-N-C-CB angle is 34.09 Standard deviation is 1.08 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2248 old number = 0 * PHE A 7 PHE A 68 PHE A 92 PHE A 98 Total number of residues that need to be changed and total number of residues: ALA 0 12 ASP 0 11 GLU 0 9 PHE 4 6 GLY 0 7 HIS 0 7 ILE 0 6 LYS 0 2 LEU 0 15 MET 0 3 ASN 0 3 PRO 0 9 GLN 0 7 ARG 0 11 SER 0 8 THR 0 9 VAL 0 12 TRP 0 5 * NMR ensemble comprises 20 model structures * Program completed